N-methyl-5-[(methylsulfanyl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide

• ChemBase ID: 419370
• Molecular Formular: C17H19NO2S
• Molecular Mass: 301.40326
• Monoisotopic Mass: 301.11364985
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C17H19NO2S/c1-18(12-6-9-14-7-4-3-5-8-14)17(19)16-11-10-15(20-16)13-21-2/h3-11H,12-13H2,1-2H3/b9-6+
• InChIKey: JZAIHNIJXHSNSH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylsulfanyl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[(methylsulfanyl)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]furan-2-carboxamide
• Synonyms: N-methyl-5-[(methylthio)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.300996
• LogD (pH = 7.4): 3.300996
• Log P: 3.300996
• Molar Refractivity: 89.7789 cm^3
• Polarizability: 33.566578 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -3.84
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 6